(4-oxidanylidene-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(1-adamantylcarbonylamino)propanoate

Systemtic Name: (4-oxidanylidene-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(1-adamantylcarbonylamino)propanoate Openeye Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate CAS Name: (2S)-2-[[1-adamantyl(oxo)methyl]amino]propanoic acid (4-oxo-1,2,3-benzotriazin-3-yl)methyl ester IUPAC Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate Traditional Name: (2S)-2-(adamantane-1-carbonylamino)propionic acid (4-keto-1,2,3-benzotriazin-3-yl)methyl ester Formula: C22H26N4O4 MolecularWeight: 410.46624

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)OCN1C(=O)C2=CC=CC=C2N=N1)NC(=O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

C[C@@H](C(=O)OCN1C(=O)C2=CC=CC=C2N=N1)NC(=O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C22H26N4O4/c1-13(23-21(29)22-9-14-6-15(10-22)8-16(7-14)11-22)20(28)30-12-26-19(27)17-4-2-3-5-18(17)24-25-26/h2-5,13-16H,6-12H2,1H3,(H,23,29)/t13-,14?,15?,16?,22?/m0/s1